PubChemLite - 5-{[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzene-1,3-dicarboxylic acid (C17H5F17O5)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C=C1C(=O)O)OC(=C(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F)C(=O)O

InChI

InChI=1S/C17H5F17O5/c18-11(14(23,24)25,15(26,27)28)7(12(19,16(29,30)31)17(32,33)34)8(13(20,21)22)39-6-2-4(9(35)36)1-5(3-6)10(37)38/h1-3H,(H,35,36)(H,37,38)

InChIKey

LDLRRXSIVVBDSG-UHFFFAOYSA-N

Compound name

5-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxybenzene-1,3-dicarboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	612.99388	181.4
[M+Na]+	634.97582	188.2
[M-H]-	610.97932	193.5
[M+NH4]+	630.02042	194.1
[M+K]+	650.94976	194.6
[M+H-H2O]+	594.98386	173.5
[M+HCOO]-	656.98480	195.6
[M+CH3COO]-	671.00045	247.6
[M+Na-2H]-	632.96127	179.7
[M]+	611.98605	176.6
[M]-	611.98715	176.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.99388

181.4

[M+Na]+

634.97582

188.2

[M-H]-

610.97932

193.5

[M+NH4]+

630.02042

194.1

[M+K]+

650.94976

194.6

[M+H-H2O]+

594.98386

173.5

[M+HCOO]-

656.98480

195.6

[M+CH3COO]-

671.00045

247.6

[M+Na-2H]-

632.96127

179.7

[M]+

611.98605

176.6

[M]-

611.98715

176.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

5-{[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy}benzene-1,3-dicarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe